I think the error is in BALBES - there is a peak I guess at 0.95 0 0.01
but it must be too close to the origin to be a translation vector from
one molecule to another.
There are reasons for such peaks - sometimes spurious large terms in the
data..
but they dont usually represent true molecular translations.
Trust MOLREP!
Eleanor
Savvas Savvides wrote:
Dear colleagues,
For a particular MR problem I am dealing with, 'analyse_mr' suggests
that there maybe a pseudo-translation vector as evidenced by the very
significant non-origin peaks in the native patterson: e.g
GRID 80 112 80
CELL 104.8290 151.2840 109.4910 90.0000 118.1310 90.0000
ATOM1 Ano 0.0000 0.0000 0.0000 181.08 0.0 BFAC 20.0
ATOM2 Ano 0.9483 0.0000 0.0106 46.89 0.0 BFAC 20.0
ATOM3 Ano 0.0517 0.0000 0.9875 46.89 0.0 BFAC 20.0
ATOM4 Ano 0.9494 0.9911 0.0090 40.66 0.0 BFAC 20.0
ATOM5 Ano 0.0506 0.9911 0.9875 40.66 0.0 BFAC 20.0
ATOM6 Ano 0.0572 0.9911 0.0000 37.26 0.0 BFAC 20.0
BALBES also reports a pseudo-translation vector at 0.951 0.000 0.007,
i.e. very similar to the output from 'analyse_mr'.
Yet, Molrep fails to recognize this possibility (in "auto' mode for
the PST) claiming that the 0.125 limit for the peak height compared to
the origin has not been reached. When I look at the output from
'analyse_mr' it is quite clear the peak is at 0.25 of the origin peak.
Why is there such a discrepancy in the interpretation of the native
patterson map?
Best regards
Savvas
----
Savvas N. Savvides
[EMAIL PROTECTED] for Structural Biology and Biophysics
Laboratory for Protein Biochemistry - Ghent University
K.L. Ledeganckstraat 35
9000 Ghent, BELGIUM
Phone: +32-(0)9-264.51.24 ; +32-(0)472-92.85.19
Email: [EMAIL PROTECTED]
_http://www.eiwitbiochemie.ugent.be/units_en/structbio_en.html_
